trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride

C12H25N2Na3O6S2 — CID 173401432

IUPACtrisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride
SMILESNC(=O)S.O=C(O)CCCCN(CCCCC(=O)O)C(=O)S.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H19NO5S.CH3NOS.3Na.3H/c13-9(14)5-1-3-7-12(11(17)18)8-4-2-6-10(15)16;2-1(3)4;;;;;;/h1-8H2,(H,13,14)(H,15,16)(H,17,18);(H3,2,3,4);;;;;;/q;;3*+1;3*-1
InChIKeyIQMAPTDWCGDPFT-UHFFFAOYSA-N
MW426.44 g/mol
LogP-6.81
Rot. Bonds10

About trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride

trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride (PubChem CID 173401432) has the molecular formula C12H25N2Na3O6S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride.

Molecular Properties

Compound Nametrisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride
PubChem CID173401432
Molecular FormulaC12H25N2Na3O6S2
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Nametrisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride
SMILESNC(=O)S.O=C(O)CCCCN(CCCCC(=O)O)C(=O)S.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C11H19NO5S.CH3NOS.3Na.3H/c13-9(14)5-1-3-7-12(11(17)18)8-4-2-6-10(15)16;2-1(3)4;;;;;;/h1-8H2,(H,13,14)(H,15,16)(H,17,18);(H3,2,3,4);;;;;;/q;;3*+1;3*-1
InChIKeyIQMAPTDWCGDPFT-UHFFFAOYSA-N
XLogP-6.81
TPSA138.00 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 5-6.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
disodium;henicosanedioic acid;hydride
CID 174862400
sodium;decanedioic acid;hydride
CID 173004506
disodium;hydride;tetradecanedioic acid
CID 175393935
34-amino-34-oxotetratriacontanoic acid
CID 139682719
24-amino-24-oxotetracosanoic acid
CID 139682769
N',N'-bis(aminomethyl)methanediamine;decanedioic acid
CID 135221889
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride?
The IUPAC name of trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride (CID 173401432) is trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride.
What is the SMILES notation for trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride?
The canonical SMILES for trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride is NC(=O)S.O=C(O)CCCCN(CCCCC(=O)O)C(=O)S.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride?
The InChIKey is IQMAPTDWCGDPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S.CH3NOS.3Na.3H/c13-9(14)5-1-3-7-12(11(17)18)8-4-2-6-10(15)16;2-1(3)4;;;;;;/h1-8H2,(H,13,14)(H,15,16)(H,17,18);(H3,2,3,4);;;;;;/q;;3*+1;3*-1.
What are the key properties of trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride?
trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride has a molecular weight of 426.44 g/mol, XLogP of -6.81, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;carbamothioic S-acid;5-[4-carboxybutyl(sulfanylcarbonyl)amino]pentanoic acid;hydride is sourced from PubChem (CID 173401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).